2-[[4-[4-[2-[4-[4-[(2-carboxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoic acid

C43H34N2O8 — CID 4171779

IUPAC2-[[4-[4-[2-[4-[4-[(2-carboxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoic acid
SMILESCC(C)(c1ccc(Oc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1)c1ccc(Oc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C43H34N2O8/c1-43(2,27-11-19-31(20-12-27)52-33-23-15-29(16-24-33)44-39(46)35-7-3-5-9-37(35)41(48)49)28-13-21-32(22-14-28)53-34-25-17-30(18-26-34)45-40(47)36-8-4-6-10-38(36)42(50)51/h3-26H,1-2H3,(H,44,46)(H,45,47)(H,48,49)(H,50,51)
InChIKeyXMSDWSDKJQTAOF-UHFFFAOYSA-N
MW706.75 g/mol
LogP9.50
Rot. Bonds12

About 2-[[4-[4-[2-[4-[4-[(2-carboxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoic acid

2-[[4-[4-[2-[4-[4-[(2-carboxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoic acid (PubChem CID 4171779) has the molecular formula C43H34N2O8 and a molecular weight of 706.75 g/mol. Its IUPAC name is 2-[[4-[4-[2-[4-[4-[(2-carboxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[4-[2-[4-[4-[(2-carboxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoic acid
PubChem CID4171779
Molecular FormulaC43H34N2O8
Molecular Weight706.75 g/mol
Exact Mass706.23
IUPAC Name2-[[4-[4-[2-[4-[4-[(2-carboxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoic acid
SMILESCC(C)(c1ccc(Oc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1)c1ccc(Oc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C43H34N2O8/c1-43(2,27-11-19-31(20-12-27)52-33-23-15-29(16-24-33)44-39(46)35-7-3-5-9-37(35)41(48)49)28-13-21-32(22-14-28)53-34-25-17-30(18-26-34)45-40(47)36-8-4-6-10-38(36)42(50)51/h3-26H,1-2H3,(H,44,46)(H,45,47)(H,48,49)(H,50,51)
InChIKeyXMSDWSDKJQTAOF-UHFFFAOYSA-N
XLogP9.50
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.75
LogP ≤ 59.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-[4-[4-[(2-carboxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[4-[2-[4-[4-[(2-carboxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoic acid (CID 4171779) is 2-[[4-[4-[2-[4-[4-[(2-carboxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[4-[2-[4-[4-[(2-carboxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[4-[2-[4-[4-[(2-carboxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoic acid is CC(C)(c1ccc(Oc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1)c1ccc(Oc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-[4-[2-[4-[4-[(2-carboxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoic acid?
The InChIKey is XMSDWSDKJQTAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34N2O8/c1-43(2,27-11-19-31(20-12-27)52-33-23-15-29(16-24-33)44-39(46)35-7-3-5-9-37(35)41(48)49)28-13-21-32(22-14-28)53-34-25-17-30(18-26-34)45-40(47)36-8-4-6-10-38(36)42(50)51/h3-26H,1-2H3,(H,44,46)(H,45,47)(H,48,49)(H,50,51).
What are the key properties of 2-[[4-[4-[2-[4-[4-[(2-carboxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoic acid?
2-[[4-[4-[2-[4-[4-[(2-carboxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoic acid has a molecular weight of 706.75 g/mol, XLogP of 9.50, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[2-[4-[4-[(2-carboxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 4171779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).